3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol

C33H43FN2O2Si2 — CID 90901338

IUPAC3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol
SMILESCC(C)[Si](Oc1c2ncc(Cc3ccc(F)cc3)cc2c(C#C[Si](C)(C)C)c2cn(C)c(O)c12)(C(C)C)C(C)C
InChIInChI=1S/C33H43FN2O2Si2/c1-21(2)40(22(3)4,23(5)6)38-32-30-29(20-36(7)33(30)37)27(15-16-39(8,9)10)28-18-25(19-35-31(28)32)17-24-11-13-26(34)14-12-24/h11-14,18-23,37H,17H2,1-10H3
InChIKeyRJOQHHSRADNILJ-UHFFFAOYSA-N
MW574.89 g/mol
LogP8.95
Rot. Bonds7

About 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol

3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol (PubChem CID 90901338) has the molecular formula C33H43FN2O2Si2 and a molecular weight of 574.89 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol
PubChem CID90901338
Molecular FormulaC33H43FN2O2Si2
Molecular Weight574.89 g/mol
Exact Mass574.28
IUPAC Name3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol
SMILESCC(C)[Si](Oc1c2ncc(Cc3ccc(F)cc3)cc2c(C#C[Si](C)(C)C)c2cn(C)c(O)c12)(C(C)C)C(C)C
InChIInChI=1S/C33H43FN2O2Si2/c1-21(2)40(22(3)4,23(5)6)38-32-30-29(20-36(7)33(30)37)27(15-16-39(8,9)10)28-18-25(19-35-31(28)32)17-24-11-13-26(34)14-12-24/h11-14,18-23,37H,17H2,1-10H3
InChIKeyRJOQHHSRADNILJ-UHFFFAOYSA-N
XLogP8.95
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(6-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145972499
5-[(5-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145975872
5-[(4-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145976969
5-[(7-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145966841
3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58000005
5-Ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol
CID 89202166
2-[3-[(4-Fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide
CID 90690674
2-[3-[(4-Fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 90690701
5-(Ethylamino)-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
CID 90693847
N-[7-[2-(diethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90700024
2-[3-[(5-Chloro-2,4-difluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetamide
CID 90700425
7-[(4-Fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 90717516

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol (CID 90901338) is 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol is CC(C)[Si](Oc1c2ncc(Cc3ccc(F)cc3)cc2c(C#C[Si](C)(C)C)c2cn(C)c(O)c12)(C(C)C)C(C)C.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol?
The InChIKey is RJOQHHSRADNILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN2O2Si2/c1-21(2)40(22(3)4,23(5)6)38-32-30-29(20-36(7)33(30)37)27(15-16-39(8,9)10)28-18-25(19-35-31(28)32)17-24-11-13-26(34)14-12-24/h11-14,18-23,37H,17H2,1-10H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol?
3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol has a molecular weight of 574.89 g/mol, XLogP of 8.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol is sourced from PubChem (CID 90901338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).